2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide

C21H27FN4O4 — CID 111376542

IUPAC2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H27FN4O4/c1-5-23-21(25-13-19(27)26-16-8-6-15(22)7-9-16)24-12-14-10-17(28-2)20(30-4)18(11-14)29-3/h6-11H,5,12-13H2,1-4H3,(H,26,27)(H2,23,24,25)
InChIKeyBSZVTBGIBGTUJA-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.55
Rot. Bonds9

About 2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide

2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 111376542) has the molecular formula C21H27FN4O4 and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
PubChem CID111376542
Molecular FormulaC21H27FN4O4
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Name2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H27FN4O4/c1-5-23-21(25-13-19(27)26-16-8-6-15(22)7-9-16)24-12-14-10-17(28-2)20(30-4)18(11-14)29-3/h6-11H,5,12-13H2,1-4H3,(H,26,27)(H2,23,24,25)
InChIKeyBSZVTBGIBGTUJA-UHFFFAOYSA-N
XLogP2.55
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111878672
2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111939122
2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111377802
N-cyclopropyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111378001
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376996
1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377557
2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111216379
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111378017
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377102
N-ethyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111231541
N-cyclohexyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111377344
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide
CID 111182333

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide (CID 111376542) is 2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
The InChIKey is BSZVTBGIBGTUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O4/c1-5-23-21(25-13-19(27)26-16-8-6-15(22)7-9-16)24-12-14-10-17(28-2)20(30-4)18(11-14)29-3/h6-11H,5,12-13H2,1-4H3,(H,26,27)(H2,23,24,25).
What are the key properties of 2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 418.47 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 111376542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).